1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate

C26H46O4 — CID 91715869

IUPAC1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-12-10-8-6-4-2/h12,15,18,20H,3-11,13-14,16-17,19,21-24H2,1-2H3/b15-12+,20-18+
InChIKeyNWXGLDJZITTZMH-ULGZWHSMSA-N
MW422.65 g/mol
LogP7.47
Rot. Bonds21

About 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate

1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate (PubChem CID 91715869) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
PubChem CID91715869
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-12-10-8-6-4-2/h12,15,18,20H,3-11,13-14,16-17,19,21-24H2,1-2H3/b15-12+,20-18+
InChIKeyNWXGLDJZITTZMH-ULGZWHSMSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-dec-2-enyl] butanoate
CID 91749795
[(Z)-non-2-enyl] decanoate
CID 88564768
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
bis[(E)-dodec-7-enyl] butanedioate
CID 101280844
butyl (Z)-docos-13-enoate
CID 6436513

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate (CID 91715869) is 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate?
The InChIKey is NWXGLDJZITTZMH-ULGZWHSMSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-11-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-12-10-8-6-4-2/h12,15,18,20H,3-11,13-14,16-17,19,21-24H2,1-2H3/b15-12+,20-18+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate?
1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.47, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 4-O-[(E)-dodec-2-enyl] butanedioate is sourced from PubChem (CID 91715869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).